Detailed information for compound 920775

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.708 | Formula: C34H42N2O4
  • H donors: 2 H acceptors: 3 LogP: 7.11 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCOc1ccc(cc1CNC(=O)c1ccc(cc1)N1CCC(CC1)(C)C)C[C@H](C(=O)O)Cc1ccccc1
  • InChi: 1S/C34H42N2O4/c1-4-20-40-31-15-10-26(22-28(33(38)39)21-25-8-6-5-7-9-25)23-29(31)24-35-32(37)27-11-13-30(14-12-27)36-18-16-34(2,3)17-19-36/h5-15,23,28H,4,16-22,24H2,1-3H3,(H,35,37)(H,38,39)/t28-/m1/s1
  • InChiKey: UBUMMWDGHYPBOH-MUUNZHRXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1428 1 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0083 0 0.5
Schistosoma mansoni amine oxidase 0.0083 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0083 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0083 0 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1428 1 1
Onchocerca volvulus 0.0083 0 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0083 0 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0083 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1095 0.7526 0.7526
Trypanosoma cruzi UDP-galactopyranose mutase 0.0083 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0185 0.0762 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0083 0 0.5
Echinococcus multilocularis 0.0083 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1428 1 1
Toxoplasma gondii histone lysine-specific demethylase 0.0083 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0083 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0185 0.0762 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1428 1 0.5
Leishmania major UDP-galactopyranose mutase 0.0083 0 0.5
Brugia malayi hypothetical protein 0.0083 0 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0083 0 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0083 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0185 0.0762 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1428 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0185 0.0762 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1428 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1178 0.8143 0.8143
Brugia malayi SWIRM domain containing protein 0.0083 0 0.5
Schistosoma mansoni amine oxidase 0.0083 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1428 1 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0083 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0185 0.0762 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1178 0.8143 0.8143
Loa Loa (eye worm) hypothetical protein 0.0083 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 10.4 nM Agonist activity at human PPARgamma ChEMBL. 25017035
Kd (binding) Binding affinity to human His-tagged PPARgamma LBD by SPR method ChEMBL. 25017035

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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